MMsINC Database Search


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MMsINC code: MMs02948250

Type: Neutral
Formula: C₂₂H₂₃NO₂

SMILES:

O(CCNC(=O)Cc1c2c(ccc1)cccc2)c1cc(C)c(cc1)C

InChI:

InChI=1/C22H23NO2/c1-16-10-11-20(14-17(16)2)25-13-12-23-22(24)15-19-8-5-7-18-6-3-4-9-21(18)19/h3-11,14H,12-13,15H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0166 kcal/mol

Physical Properties
Molecular Weight: 333.431 g/mol	logS: -6.26292	SlogP: 4.19431	Reactive groups: 0

Topological Properties
Globularity: 0.0330027	Sterimol/B1: 2.90129	Sterimol/B2: 4.07788	Sterimol/B3: 4.24583
Sterimol/B4: 5.06176	Sterimol/L: 19.0774

Surface and Volume Properties
Accessible surface: 643.917	Positive charged surface: 394.568	Negative charged surface: 240.662	Volume: 344.25
Hydrophobic surface: 603.016	Hydrophilic surface: 40.901

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.